(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H32F5NO2 — CID 123323149

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3cccc(C=Cc4cccnc4)c3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H32F5NO2/c1-30-18-27(22-6-2-4-20(16-22)7-8-21-5-3-15-39-19-21)29-25-12-10-24(40)17-23(25)9-11-26(29)28(30)13-14-31(30,41)32(34,35)33(36,37)38/h2-8,15-17,19,26-28,41H,9-14,18H2,1H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeyMRKBXSYSDQWMMU-PABOLRIOSA-N
MW569.61 g/mol
LogP8.08
Rot. Bonds4

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123323149) has the molecular formula C33H32F5NO2 and a molecular weight of 569.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123323149
Molecular FormulaC33H32F5NO2
Molecular Weight569.61 g/mol
Exact Mass569.24
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3cccc(C=Cc4cccnc4)c3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H32F5NO2/c1-30-18-27(22-6-2-4-20(16-22)7-8-21-5-3-15-39-19-21)29-25-12-10-24(40)17-23(25)9-11-26(29)28(30)13-14-31(30,41)32(34,35)33(36,37)38/h2-8,15-17,19,26-28,41H,9-14,18H2,1H3/t26-,27+,28-,30-,31-/m0/s1
InChIKeyMRKBXSYSDQWMMU-PABOLRIOSA-N
XLogP8.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 123323149) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3cccc(C=Cc4cccnc4)c3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MRKBXSYSDQWMMU-PABOLRIOSA-N. The full InChI is InChI=1S/C33H32F5NO2/c1-30-18-27(22-6-2-4-20(16-22)7-8-21-5-3-15-39-19-21)29-25-12-10-24(40)17-23(25)9-11-26(29)28(30)13-14-31(30,41)32(34,35)33(36,37)38/h2-8,15-17,19,26-28,41H,9-14,18H2,1H3/t26-,27+,28-,30-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 569.61 g/mol, XLogP of 8.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[3-(2-pyridin-3-ylethenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123323149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).